Structure Database (LMSD)
Common Name
Ximaosteroid B
Systematic Name
3β,6α-diacetoxy-5α-pregn-20-ene
Synonyms
- 3beta,6alpha-dihydroxy-pregn-20-en-3,6-diacetate
LM ID
LMST02030215
Formula
Exact Mass
Calculate m/z
402.27701
Sum Composition
Status
Curated
3D model of Ximaosteroid B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Scleronephthya
(#2623516)
Anthozoa
(#6101)
Ximaosteroids A-D, new steroids from the Hainan soft coral Scleronephthya sp.,
Steroids, 2009
Steroids, 2009
Pubmed ID:
19715713
String Representations
InChiKey (Click to copy)
PLRPCQBSVPIXPU-HKHKHGNYSA-N
InChi (Click to copy)
InChI=1S/C25H38O4/c1-6-17-7-8-20-19-14-23(29-16(3)27)22-13-18(28-15(2)26)9-11-25(22,5)21(19)10-12-24(17,20)4/h6,17-23H,1,7-14H2,2-5H3/t17-,18-,19-,20-,21-,22+,23-,24+,25+/m0/s1
SMILES (Click to copy)
[C@@]12(C)[C@@]([H])(C=C)CC[C@@]1([H])[C@]1([H])C[C@H](OC(=O)C)[C@@]3([H])C[C@@H](OC(=O)C)CC[C@]3(C)[C@@]1([H])CC2
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
418.86
Topological Polar Surface Area
52.60
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
4
logP
5.88
Molar Refractivity
112.93
Admin
Created at
-
Updated at
4th Feb 2021